HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 20.954 | 5.022 | 12.837 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.950 | 5.019 | 12.835 | 90.00 | 97.05 | 90.00 | -929.327 eV | 0.02% | Download CIF |
| MACE-OFF Best | C2/c (15) | 20.952 | 5.023 | 12.838 | 90.00 | 97.12 | 90.00 | -136230.931 kJ/mol | 0.01% | Download CIF |
| UMA | C2/c (15) | 21.008 | 5.041 | 12.894 | 90.00 | 97.19 | 90.00 | -926.243 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.391 | 4.926 | 12.823 | 90.00 | 96.70 | 90.00 | -929.358 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.162 | 5.372 | 12.044 | 90.00 | 90.29 | 90.00 | -136231.049 kJ/mol | 3.45% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.316 | 5.159 | 13.074 | 90.00 | 98.72 | 90.00 | -926.254 eV | 1.42% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.